UKOLN is supported by: Data, information and knowledge repositories: developing infrastructure to support the e-Research landscape. Dr Liz Lyon, Director UKOLN, University of Bath, UK euroCRIS Strategic Seminar, Brussels, September a centre of expertise in digital information management

euroCRIS Seminar, Brussels, September Overview 1.e-Research: a changing landscape 2.Developing infrastructure: repository services & adding value Aggregation and linking: eBank UK Integration and workflow Enabling knowledge extraction & post- processing 3.Looking to the longer term: digital curation and preservation

1. e-Research: a changing landscape

euroCRIS Seminar, Brussels, September A medieval scriptorium…..

euroCRIS Seminar, Brussels, September Data Overload! How do we disseminate? EPSRC National Crystallography Service eScience - the data deluge

euroCRIS Seminar, Brussels, September Learning & Teaching workflows Research & e-Science workflows Aggregator services: national, commercial Repositories : institutional, e-prints, subject, data, learning objects Institutional presentation services: portals, Learning Management Systems, u/g, p/g courses, modules Harvesting metadata Data creation / capture / gathering: laboratory experiments, Grids, fieldwork, surveys, media Resource discovery, linking, embedding Deposit / self- archiving Peer-reviewed publications: journals, conference proceedings Publication Validation Data analysis, transformation, mining, modelling Resource discovery, linking, embedding Deposit / self- archiving Learning object creation, re-use Searching, harvesting, embedding Quality assurance bodies Validation Presentation services: subject, media-specific, data, commercial portals Resource discovery, linking, embedding The scholarly knowledge cycle. Liz Lyon, Ariadne, July This work is licensed under a Creative Commons License Attribution-ShareAlike 2.0Creative Commons License © Liz Lyon (UKOLN, University of Bath), 2005

euroCRIS Seminar, Brussels, September Diversity of data collections Very large, relatively homogeneous: Large-scale Hadron Collider (LHC) outputs from CERN Smaller, heterogeneous and richer collections: World Data Centre for Solar-terrestrial Physics CCLRC Small-scale laboratory results: jumping robots project at the University of Bath Population survey data: UK Biobank Highly sensitive, personal data: patient care records

euroCRIS Seminar, Brussels, September Taxonomy of data collections Research collections: jumping robots Community collections: Flybase at Indiana (with UC Berkeley ) Reference collections: Protein Data Bank Source: NSF Long-Lived Digital Data Collections Draft report revised May 2005 Evolution……

euroCRIS Seminar, Brussels, September Evidence from recent reports Large scale data sharing in the life sciences Draft Report June 2005 (MRC, BBSRC, NERC, JISC, Wellcome) –Importance of standards and good quality metadata –Require a data management plan –Work needed on vocabularies & ontologies –Awareness of archiving & long term preservation Institutional repositories CNI/JISC/SURF Country update D-Lib Magazine September 2005 –Germany 103, UK 31, Sweden 25 –Policy: Germany YES, UK RCUK draft –National programmes: UK, Germany, Australia, Sweden, Netherlands YES –Services: indexing, search, harvesting

2. Developing infrastructure: repository services & adding value

euroCRIS Seminar, Brussels, September eBank UK Project JISC-funded September 2003, Phase 2 February 2005 UKOLN at the University of Bath (lead), University of Southampton, University of Manchester Exemplar: e-Science testbed Combechem –Grid-enabled combinatorial chemistry / crystallography –Development of an e-Lab using pervasive computing technology –National Crystallography Service Resource Discovery Network / PSIgate physical sciences portal Two key themes: –Open access to datasets –Linking research data to learning

euroCRIS Seminar, Brussels, September Data Flow in eBank UK Submit Store/link Data files Metadata Present HTML Institutional repository eCrystals OAI-PMH Harvest (XML) Index and Search Present HTML eBank aggregator service Create Deposition Interface Local archive search interface Service Provider interfaces e.g. Subject Portal Deposit

euroCRIS Seminar, Brussels, September ebank_dc record (XML) Crystal structure (data holding) Crystal structure report (HTML) Dataset Institutional repository eBank UK aggregator service ePrint UK aggregator service Subject service Deposit Harvesting OAI-PMH ebank_dc Harvesting OAI-PMH oai_dc Searching, linking and embedding Dataset dc:identifier dcterms:references Linking dc:type=CrystalStructure and/or Collection Model input Andy Powell, UKOLN. PSIgate portal Eprint oai_dc record (XML) dcterms:isReferencedBy dc:type=Eprint and/or Text eBank data model Eprint jump-off page (HTML) dc:identifier Eprint manifestation (e.g. PDF) Linking

euroCRIS Seminar, Brussels, September CombeChem: An EPSRC pilot project X-Ray e-Lab Analysis Properties Properties e-Lab Simulation Video Diffractometer Grid Middleware Structures Database

euroCRIS Seminar, Brussels, September Crystallography workflow RAW DATADERIVED DATARESULTS DATA Initialisation: mount new sample set up data collection Collection: collect data Processing: process and correct images Solution: solve structures Refinement: refine structure CIF: produce CIF (Crystallographic Information File) Validation: chemical & crystallographic checks Report: generate Crystal Structure Report

euroCRIS Seminar, Brussels, September

euroCRIS Seminar, Brussels, September A data repository entry

euroCRIS Seminar, Brussels, September Access to the underlying data ecrystals.chem.soton.ac.uk

euroCRIS Seminar, Brussels, September Harvesting: OAIster

euroCRIS Seminar, Brussels, September Aggregating: search & discover

euroCRIS Seminar, Brussels, September Linking data to publications

euroCRIS Seminar, Brussels, September eBank embedded in a science portal

euroCRIS Seminar, Brussels, September Ontologies for aggregating, linking & discovery Transform the list into an ontology Embed ontology into the deposition process Publish keywords in OAI Aggregators use keywords for linking with the broader literature Researchers use keyword ontology in search and discovery services

euroCRIS Seminar, Brussels, September Persistent identifiers for data citation eBank use cases: depositor, author, service provider, reader, publisher, ? Schemes: DOI, Handle, ARK, PURL Global identification: express as http URIs Added value services: CrossRef, resolution service, integration (Globus), look-up service, ? Degree of trust or persistence Future potential: political, ? Domain identifiers: International Chemical Identifier (InChI) codes

euroCRIS Seminar, Brussels, September Publication & citation of Primary Data project National Library for Science & Technology (TIB), University of Hanover, Germany STD-DOI Project DOI registry for datasets Data requirements: quality control, long-term curation, use DOI resolver Data publication agents: World Data Center Climate, GeoForschungsZentrum Potsdam Exemplar data citation: –Kamm, H; Machon, L; Donner, S (2004): Gas chromatography (KTB Field Lab), GFZ Potsdam. doi: /GFZ/ICDP/KTB/ktb-geoch-gaschr-p

euroCRIS Seminar, Brussels, September Integration into crystallographic publishing practices Publishers seal of approval

euroCRIS Seminar, Brussels, September Integration into chemistry research workflows R4L Repository for the Laboratory Project (JISC-funded) automated data capture from instrumentation, registration of results SMART TEA electronic Laboratory notebook Related sub-domains of chemistry: SPECTRa Project (JISC-funded) Research assessment (RAE) process?

euroCRIS Seminar, Brussels, September Integration into the curriculum and e-Learning workflows MChem course Assess role in Undergraduate Chemical Informatics courses Pedagogic evaluation Introducing school children to e-Research?

3. Looking to the longer term: digital curation & preservation

euroCRIS Seminar, Brussels, September For later use? In use now (and the future)? Repositories and digital curation Data preservationData curation StaticDynamic maintaining and adding value to a trusted body of digital information for current and future use

euroCRIS Seminar, Brussels, September Assuring long term access to the research record Trusted digital repositories –Audit Checklist for Certification Draft Report –Research Libraries Group, August 2005 –RLG-NARA Taskforce –Defined criteria under 4 categories Organisation Functions, processes & procedures Designated community & usability Technologies & technical infrastructure UK Digital Curation Centre –1 st International DCC Conference Sep 29-30, Bath UK

Thank you. Questions?…..